Acta Cryst. (2004). E60, m489-m491  [ doi:10.1107/S160053680400697X ]

Octabenzyldichlorodi-₂-hydroxo-di-₃-oxo-tetratin toluene disolvate

E. M. Mohamed, K. Panchanatheswaran, J. N. Low and C. Glidewell

Online 31 March 2004

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean (C-C) = 0.007 Å
• R factor = 0.038
• wR factor = 0.088
• Data-to-parameter ratio = 20.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.98 Ratio 
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C44    -   C45     ..       7.13 su    
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C47     
PLAT420_ALERT_2_B D-H Without Acceptor       O2     -   H2     ...          ?       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT213_ALERT_2_C Atom C24     has ADP max/min Ratio .............       3.60 prolat
PLAT213_ALERT_2_C Atom C25     has ADP max/min Ratio .............       3.20 prolat
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.41 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C24     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C25     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C21     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C41     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C51     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.59       
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C51    -C56           1.37 Ang.  

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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